[(5-fluoro-1H-indol-2-yl)methyl](methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

• ChemBase ID: 554830
• Molecular Formular: C22H19F4N3O
• Molecular Mass: 417.3993728
• Monoisotopic Mass: 417.14642512
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H19F4N3O/c1-13-20(28-21(30-13)14-3-5-16(6-4-14)22(24,25)26)12-29(2)11-18-10-15-9-17(23)7-8-19(15)27-18/h3-10,27H,11-12H2,1-2H3
• InChIKey: QPIRNAPIMXAKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-fluoro-1H-indol-2-yl)methyl](methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• IUPAC Traditional name: [(5-fluoro-1H-indol-2-yl)methyl](methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• Synonyms: 1-(5-fluoro-1H-indol-2-yl)-N-methyl-N-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7334175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3274937
• LogD (pH = 7.4): 4.7520766
• Log P: 4.926124
• Molar Refractivity: 116.8059 cm^3
• Polarizability: 40.804646 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.95
• LOG S: -6.41
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 5